3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]propan-1-ol

C26H26Cl2F6N6O — CID 59614370

About 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]propan-1-ol

3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]propan-1-ol (PubChem CID 59614370) has the molecular formula C26H26Cl2F6N6O and a molecular weight of 623.43 g/mol. Its IUPAC name is 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]propan-1-ol
• PubChem CID: 59614370
• Molecular Formula: C26H26Cl2F6N6O
• Molecular Weight: 623.43 g/mol
• Exact Mass: 622.14
• IUPAC Name: 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]propan-1-ol
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(CCCO)cn2)CN1c1nc(Cl)ncc1Cl
• InChI: InChI=1S/C26H26Cl2F6N6O/c1-2-19-9-20(14-39(19)22-21(27)12-35-23(28)38-22)40(24-36-10-15(11-37-24)4-3-5-41)13-16-6-17(25(29,30)31)8-18(7-16)26(32,33)34/h6-8,10-12,19-20,41H,2-5,9,13-14H2,1H3/t19-,20+/m1/s1
• InChIKey: ZBGIRYKGKUNJIY-UXHICEINSA-N
• XLogP: 6.60
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.43
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]propan-1-ol?

The IUPAC name of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]propan-1-ol (CID 59614370) is 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]propan-1-ol.

What is the SMILES notation for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]propan-1-ol?

The canonical SMILES for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]propan-1-ol is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(CCCO)cn2)CN1c1nc(Cl)ncc1Cl.

What is the InChIKey of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]propan-1-ol?

The InChIKey is ZBGIRYKGKUNJIY-UXHICEINSA-N. The full InChI is InChI=1S/C26H26Cl2F6N6O/c1-2-19-9-20(14-39(19)22-21(27)12-35-23(28)38-22)40(24-36-10-15(11-37-24)4-3-5-41)13-16-6-17(25(29,30)31)8-18(7-16)26(32,33)34/h6-8,10-12,19-20,41H,2-5,9,13-14H2,1H3/t19-,20+/m1/s1.

What are the key properties of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]propan-1-ol?

3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]propan-1-ol has a molecular weight of 623.43 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]propan-1-ol is sourced from PubChem (CID 59614370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).